MassBank Record: AC000738

Home Search Record Index

Surfactin B; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+Na]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AC000738
RECORD_TITLE: Surfactin B; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+Na]+
DATE: 2017.07.07
AUTHORS: Tim McDowell, Brian Weselowski, Ze-Chun Yuan, Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE isolated standard

CH$NAME: Surfactin B
CH$NAME: 3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
CH$COMPOUND_CLASS: Natural Product; Bacterial metabolite
CH$FORMULA: C52H91N7O13
CH$EXACT_MASS: 1021.667490000000043437466956675052642822265625
CH$SMILES: CC(C)CCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
CH$IUPAC: InChI=1S/C52H91N7O13/c1-29(2)19-17-15-13-14-16-18-20-35-27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(3)4)47(66)56-39(25-32(7)8)50(69)59-45(34(11)12)51(70)57-40(28-44(63)64)49(68)55-38(24-31(5)6)48(67)58-41(26-33(9)10)52(71)72-35/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1
CH$LINK: CHEMSPIDER 28533731
CH$LINK: INCHIKEY DDULCZLFAKVKJB-JIXKVBNCSA-N
CH$LINK: PUBCHEM CID:46226665

AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1
AC$CHROMATOGRAPHY: NAPS_RTI 1890
AC$CHROMATOGRAPHY: RETENTION_TIME 4.88
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 320.2319
MS$FOCUSED_ION: PRECURSOR_M/Z 1044.6562
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-00dl-0219100000-be763d540b00fc88a49a
PK$ANNOTATION: 108.0792 C5H11N1Na1+ 7.59
  320.2319 C16H28N6O1+ -0.04
  657.4604 C25H65N6O13+ 0.01
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  86.0974 131288.0 82
  108.0784 98224.09375 61
  152.0318 99689.40625 62
  154.0849 115088.578125 72
  156.0278 256871.921875 162
  164.0682 303331.84375 192
  221.1635 122148.671875 76
  248.1744 111808.265625 70
  255.0965 91098.0546875 57
  263.1366 51376.16015625 31
  267.169 306295.375 194
  278.185 95298.5 59
  320.2319 1567339.125 999
  332.2214 63135.5 39
  347.2418 83435.9140625 52
  348.2258 55695.625 34
  360.2156 389855.03125 247
  365.2537 213835.625 135
  366.2377 219366.046875 138
  368.1802 134122.75 84
  376.1856 53856.2734375 33
  378.2262 114008.109375 71
  391.2693 926838.3125 590
  422.1911 60472.4140625 37
  431.2656 54682.01171875 33
  445.305 158735.6875 100
  481.2646 193035.71875 122
  491.3116 53493.2890625 33
  558.3888 107139.6328125 67
  657.4604 82120.7109375 51
//